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APOLLO-ZINC02145205

 MMsINC code: MMs00050373
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=C1N(CC#N)C(=O)CC1
InChI:   InChI=1/C6H6N2O2/c7-3-4-8-5(9)1-2-6(8)10/h1-2,4H2

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Potential Energy
Epot(MMFF94)=-13.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -0.33448  SlogP: -0.341016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176673  Sterimol/B1: 2.70229  Sterimol/B2: 3.22615  Sterimol/B3: 3.56511
  Sterimol/B4: 4.76834  Sterimol/L: 8.96046 
 
 Surface and Volume Properties
  Accessible surface: 304.803  Positive charged surface: 172.865  Negative charged surface: 131.938  Volume: 123.25
  Hydrophobic surface: 132.385  Hydrophilic surface: 172.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.